3-(dimethyl-1,2-oxazol-4-yl)butanoic acid

• ChemBase ID: 242900
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(c(onc1C)C)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(c1c(C)noc1C)C
• InChI: InChI=1S/C9H13NO3/c1-5(4-8(11)12)9-6(2)10-13-7(9)3/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: ONAWUTCMNICGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)butanoic acid
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)butanoic acid
• Synonyms: 3-(dimethyl-1,2-oxazol-4-yl)butanoic acid

Database IDs

• MDL Number: MFCD08701352
• PubChem SID: 164298810
• PubChem CID: 23006344

CALCULATED PROPERTIES

• Acid pKa: 4.2992983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18918829
• LogD (pH = 7.4): -1.9269408
• Log P: 1.0380588
• Molar Refractivity: 47.6984 cm^3
• Polarizability: 17.78697 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%